1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one

C23H26F2N8O2 — CID 118420912

IUPAC1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2cnc3c(N)nc(Nc4cc(F)c(N5CCOCC5)c(F)c4)nc32)C1
InChIInChI=1S/C23H26F2N8O2/c1-2-18(34)32-5-3-4-15(12-32)33-13-27-19-21(26)29-23(30-22(19)33)28-14-10-16(24)20(17(25)11-14)31-6-8-35-9-7-31/h2,10-11,13,15H,1,3-9,12H2,(H3,26,28,29,30)/t15-/m0/s1
InChIKeyBIHPTHFVWYBPNR-HNNXBMFYSA-N
MW484.51 g/mol
LogP2.62
Rot. Bonds5

About 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118420912) has the molecular formula C23H26F2N8O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID118420912
Molecular FormulaC23H26F2N8O2
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2cnc3c(N)nc(Nc4cc(F)c(N5CCOCC5)c(F)c4)nc32)C1
InChIInChI=1S/C23H26F2N8O2/c1-2-18(34)32-5-3-4-15(12-32)33-13-27-19-21(26)29-23(30-22(19)33)28-14-10-16(24)20(17(25)11-14)31-6-8-35-9-7-31/h2,10-11,13,15H,1,3-9,12H2,(H3,26,28,29,30)/t15-/m0/s1
InChIKeyBIHPTHFVWYBPNR-HNNXBMFYSA-N
XLogP2.62
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 144937279
N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide
CID 118420645
1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118421149
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one
CID 122474947
1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 122474652
N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
CID 117086882
N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426308
3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one
CID 176996988
1-[3-[[5,6-diamino-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]-ethenylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 144937312
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280472

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 118420912) is 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](n2cnc3c(N)nc(Nc4cc(F)c(N5CCOCC5)c(F)c4)nc32)C1.
What is the InChIKey of 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BIHPTHFVWYBPNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26F2N8O2/c1-2-18(34)32-5-3-4-15(12-32)33-13-27-19-21(26)29-23(30-22(19)33)28-14-10-16(24)20(17(25)11-14)31-6-8-35-9-7-31/h2,10-11,13,15H,1,3-9,12H2,(H3,26,28,29,30)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 484.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118420912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).